MMsINC Database Search


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MMsINC code: MMs03561730

Type: Neutral
Formula: C₁₈H₂₁N₃O₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(OCC(=O)NCc2cccnc2)cc1

InChI:

InChI=1/C18H21N3O5S/c22-18(20-13-15-2-1-7-19-12-15)14-26-16-3-5-17(6-4-16)27(23,24)21-8-10-25-11-9-21/h1-7,12H,8-11,13-14H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5102 kcal/mol

Physical Properties
Molecular Weight: 391.448 g/mol	logS: -2.32263	SlogP: 1.0641	Reactive groups: 0

Topological Properties
Globularity: 0.0356498	Sterimol/B1: 2.81397	Sterimol/B2: 2.93874	Sterimol/B3: 5.03454
Sterimol/B4: 6.70704	Sterimol/L: 20.3883

Surface and Volume Properties
Accessible surface: 657.634	Positive charged surface: 453.171	Negative charged surface: 204.463	Volume: 348.375
Hydrophobic surface: 509.761	Hydrophilic surface: 147.873

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.